phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate

C18H16O4 — CID 102226593

IUPACphenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate
SMILESCC(C)C1(C(=O)Oc2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C18H16O4/c1-12(2)18(16(19)21-13-8-4-3-5-9-13)14-10-6-7-11-15(14)22-17(18)20/h3-12H,1-2H3
InChIKeyCNQFBPQEGFKKCV-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.11
Rot. Bonds3

About phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate

phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate (PubChem CID 102226593) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namephenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate
PubChem CID102226593
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namephenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate
SMILESCC(C)C1(C(=O)Oc2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C18H16O4/c1-12(2)18(16(19)21-13-8-4-3-5-9-13)14-10-6-7-11-15(14)22-17(18)20/h3-12H,1-2H3
InChIKeyCNQFBPQEGFKKCV-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (3R)-3-methyl-2-oxo-1-benzofuran-3-carboxylate
CID 101389680
2-(9-methylxanthen-9-yl)propanoic acid
CID 19419331
3-acetyl-3-hydroxy-1-benzofuran-2-one
CID 59771901
phenyl (3S)-3-methyl-2-oxo-1H-indole-3-carboxylate
CID 102475842
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
phenyl 2-(hydroxyamino)propanoate
CID 88707618
phenyl 2-bromo-3-methylbutanoate
CID 11832060
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
propan-2-yl 4-oxo-2-(2-oxo-3-phenyl-1-benzofuran-3-yl)-4-phenylbutanoate
CID 122231308
3-[2-hydroxyethyl(methyl)amino]-3-phenyl-1-benzofuran-2-one
CID 13001542
phenyl (3R)-5-(4-methoxyphenyl)-3-methyl-2-oxofuran-3-carboxylate
CID 101389682
methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
CID 53386977

Frequently Asked Questions

What is the IUPAC name of phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate?
The IUPAC name of phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate (CID 102226593) is phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate.
What is the SMILES notation for phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate?
The canonical SMILES for phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate is CC(C)C1(C(=O)Oc2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate?
The InChIKey is CNQFBPQEGFKKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-12(2)18(16(19)21-13-8-4-3-5-9-13)14-10-6-7-11-15(14)22-17(18)20/h3-12H,1-2H3.
What are the key properties of phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate?
phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-oxo-3-propan-2-yl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 102226593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).